MolNFT v1 · #87650 · protein
11B-hydroxysteroid dehydrogenase type I in complex with inhibitor
4C7K · Corticosteroid 11-beta-dehydrogenase isozyme 1: “11B-hydroxysteroid dehydrogenase type I in complex with inhibitor”. X-ray diffraction, 2 ligands (NAP, DZL), 13 pockets (best druggability 0.86). MolNFT v1 #87650 on GenesisL1: 3D…
- PDB
- 4C7K
- Type
- protein
- Length
- 1,032 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Corticosteroid 11-beta-dehydrogenase isozyme 1
- EC
- 1.1.1.146
- UniProt
- P28845
- Ligands
- NAP, DZL
- Pockets
- 13 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 258 | 54% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- DZL · 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.86 | 0.87 | 91 | NAP, DZL |
| 2 | 1115 | 0.82 | 0.83 | 94 | NAP, DZL |
| 3 | 567 | 0.82 | 0.88 | 54 | NAP, DZL |
| 4 | 695 | 0.80 | 0.84 | 55 | NAP |
| 5 | 161 | 0.70 | 0.89 | 43 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2399 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 384 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 43 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 26 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4C7K · 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
- P28845 · AlphaFold monomer V2.0 prediction for corticosteroid 11-beta- dehydrogenase isozyme 1… · a predicted model of the same protein · chain B against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P28845
- Elsewhere: RCSB PDB 4C7K · PDBe 4C7K · UniProt P28845
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